3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol

C10H16O3S — CID 15188592

IUPAC3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
SMILESCC(C)=CC(O)C1C(C)=CCS1(=O)=O
InChIInChI=1S/C10H16O3S/c1-7(2)6-9(11)10-8(3)4-5-14(10,12)13/h4,6,9-11H,5H2,1-3H3
InChIKeyYLKKEVHWOZTBKD-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.06
Rot. Bonds2

About 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol

3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol (PubChem CID 15188592) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol.

Molecular Properties

Compound Name3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
PubChem CID15188592
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
SMILESCC(C)=CC(O)C1C(C)=CCS1(=O)=O
InChIInChI=1S/C10H16O3S/c1-7(2)6-9(11)10-8(3)4-5-14(10,12)13/h4,6,9-11H,5H2,1-3H3
InChIKeyYLKKEVHWOZTBKD-UHFFFAOYSA-N
XLogP1.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol with MolForge

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Related Compounds

3-Hydroxy-5-pentyl-2,3-dihydrothiophene-1,1-dioxide
CID 16756467
(2E)-3,7-dimethyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol
CID 11119634
(E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
CID 14565894
(E)-5-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylpent-2-en-1-ol
CID 21727422
(Z)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
CID 21727430
4-(4-Methylpent-3-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-ol
CID 21762574
(2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 19369973
(2E,6E,10E,14E)-1-butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 19369978
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)ethanol
CID 45086226
2,6,10,15,19,23-Hexamethyl-12-propan-2-ylsulfonyltetracosa-2,6,10,14,18,22-hexaen-12-ol
CID 53717129
3,7,11,15,19-Pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 53797314
1-Butylsulfonyl-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 53899542

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol?
The IUPAC name of 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol (CID 15188592) is 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol.
What is the SMILES notation for 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol?
The canonical SMILES for 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol is CC(C)=CC(O)C1C(C)=CCS1(=O)=O.
What is the InChIKey of 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol?
The InChIKey is YLKKEVHWOZTBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-7(2)6-9(11)10-8(3)4-5-14(10,12)13/h4,6,9-11H,5H2,1-3H3.
What are the key properties of 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol?
3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol has a molecular weight of 216.30 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol is sourced from PubChem (CID 15188592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).